4-Methoxy-o-phenylenediamine

Introduction

CAS No. :	102-51-2	MDL No. :	MFCD00047837
Formula :	C7H10N2O	Boiling Point :	-
Linear Structure Formula :	CH3OC6H3(NH2)2	InChI Key :	AGAHETWGCFCMDK-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	153404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.74
TPSA :	61.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	4.73 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.56 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.3 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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